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IBS-ZINC04980905

 MMsINC code: MMs01909966
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)12-7-13-26-21(16-8-5-10-18(14-16)30-3)20(23(28)24(26)29)22(27)17-9-6-11-19(15-17)31-4/h5-6,8-11,14-15,20-21H,7,12-13H2,1-4H3/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.93697  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869297  Sterimol/B1: 2.7359  Sterimol/B2: 3.30668  Sterimol/B3: 5.19869
  Sterimol/B4: 9.8078  Sterimol/L: 19.6304 
 
 Surface and Volume Properties
  Accessible surface: 734.826  Positive charged surface: 540.016  Negative charged surface: 194.81  Volume: 421.875
  Hydrophobic surface: 565.773  Hydrophilic surface: 169.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01909961
IBS-ZINC04980905